6-amino-7,7-dicyano-8-[4-(methylsulfanyl)phenyl]-2-(propan-2-yl)-1,2,3,7,8,8a-hexahydroisoquinoline-5-carboxylic acid
Chemical Structure Depiction of
6-amino-7,7-dicyano-8-[4-(methylsulfanyl)phenyl]-2-(propan-2-yl)-1,2,3,7,8,8a-hexahydroisoquinoline-5-carboxylic acid
6-amino-7,7-dicyano-8-[4-(methylsulfanyl)phenyl]-2-(propan-2-yl)-1,2,3,7,8,8a-hexahydroisoquinoline-5-carboxylic acid
Compound characteristics
| Compound ID: | 8007-0231 |
| Compound Name: | 6-amino-7,7-dicyano-8-[4-(methylsulfanyl)phenyl]-2-(propan-2-yl)-1,2,3,7,8,8a-hexahydroisoquinoline-5-carboxylic acid |
| Molecular Weight: | 408.52 |
| Molecular Formula: | C22 H24 N4 O2 S |
| Smiles: | CC(C)N1CC=C2C(C1)C(c1ccc(cc1)SC)C(C#N)(C#N)C(=C2C(O)=O)N |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.8373 |
| logD: | -1.2922 |
| logSw: | -3.3001 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 87.505 |
| InChI Key: | IZLBXAAKRKARIU-UHFFFAOYSA-N |